N-(3-morpholin-4-ylsulfonylphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

C22H24N4O5S — CID 4857845

IUPACN-(3-morpholin-4-ylsulfonylphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCC(C)n1nc(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2c1=O
InChIInChI=1S/C22H24N4O5S/c1-15(2)26-22(28)19-9-4-3-8-18(19)20(24-26)21(27)23-16-6-5-7-17(14-16)32(29,30)25-10-12-31-13-11-25/h3-9,14-15H,10-13H2,1-2H3,(H,23,27)
InChIKeyWRCWMQJUKDLXFE-UHFFFAOYSA-N
MW456.52 g/mol
LogP2.25
Rot. Bonds5

About N-(3-morpholin-4-ylsulfonylphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

N-(3-morpholin-4-ylsulfonylphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (PubChem CID 4857845) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is N-(3-morpholin-4-ylsulfonylphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ylsulfonylphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
PubChem CID4857845
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC NameN-(3-morpholin-4-ylsulfonylphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCC(C)n1nc(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2c1=O
InChIInChI=1S/C22H24N4O5S/c1-15(2)26-22(28)19-9-4-3-8-18(19)20(24-26)21(27)23-16-6-5-7-17(14-16)32(29,30)25-10-12-31-13-11-25/h3-9,14-15H,10-13H2,1-2H3,(H,23,27)
InChIKeyWRCWMQJUKDLXFE-UHFFFAOYSA-N
XLogP2.25
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-methyl-1-oxophthalazin-2(1H)-yl)-N-(4-sulfamoylphenyl)acetamide
CID 1122989
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CID 1010558
N-[3-(dimethylsulfamoyl)phenyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 4832947
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 5201076
4-methyl-N-[5-(3-methyl-4-oxophthalazin-1-yl)-2-morpholin-4-ylphenyl]benzenesulfonamide
CID 1301881
N-[5-(3-methyl-4-oxophthalazin-1-yl)-2-morpholin-4-ylphenyl]benzenesulfonamide
CID 1309133
3-methyl-4-oxo-N-(4-piperidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide
CID 2083384
N-(2-morpholin-4-ylphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 2677643
N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(morpholine-4-carbonyl)benzamide
CID 2975190
3-methyl-4-oxo-N-(3-piperidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide
CID 3273595
[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 4035889
3-methyl-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide
CID 4810706

Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylsulfonylphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The IUPAC name of N-(3-morpholin-4-ylsulfonylphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (CID 4857845) is N-(3-morpholin-4-ylsulfonylphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.
What is the SMILES notation for N-(3-morpholin-4-ylsulfonylphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The canonical SMILES for N-(3-morpholin-4-ylsulfonylphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is CC(C)n1nc(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2c1=O.
What is the InChIKey of N-(3-morpholin-4-ylsulfonylphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The InChIKey is WRCWMQJUKDLXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-15(2)26-22(28)19-9-4-3-8-18(19)20(24-26)21(27)23-16-6-5-7-17(14-16)32(29,30)25-10-12-31-13-11-25/h3-9,14-15H,10-13H2,1-2H3,(H,23,27).
What are the key properties of N-(3-morpholin-4-ylsulfonylphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
N-(3-morpholin-4-ylsulfonylphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide has a molecular weight of 456.52 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylsulfonylphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is sourced from PubChem (CID 4857845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).